基本情報
- CAS
114899-27-3- 標準SMILES
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4- InChIKey
UPGCDKVJPIRNTG-BUURXMNCSA-N- 分子式
- C38H41N3O11S
- 平均分子量
- 747.8 g/mol
- 単同位体質量
- 747.24618031
概要
Ecteinascidine 729 has been reported in Ecteinascidia turbinata with data available.
名称と識別子
- 優先名称
- Ecteinascidine 729
- IUPAC
- [(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
名称と別名
Ecteinascidine 729Ecteinascidin 729Et-729Et 729LZ2LK33748114899-27-3RefChem:136269((1R,2R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro(17,19,28-trioxa-24-thia-13,30-diazaheptacyclo(12.9.6.13,11.02,13.04,9.015,23.016,20)triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline)-22-yl) acetateCHEMBL506526SCHEMBL29711477TRABECTEDIN METABOLITE M8B(1'R,6R,6AR,7R,13S,14S,16R)-5-(ACETYLOXY)-3',4',6,6A,7,13,14,16-OCTAHYDRO-6',8,14-TRIHYDROXY-7',9-DIMETHOXY-4,10-DIMETHYLSPIRO(6,16-(EPITHIOPROPANOXYMETHANO)-7,13-IMINO-12H-1,3-DIOXOLO(7,8)ISOQUINO(3,2-B)(3)BENZAZOCINE-20,1'(2'H)-ISOQUINOLIN)-19-ONE
名称をさらに表示
[(1R,2R,3R,11S,12S,14R,26R)-5,6',12-Trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetateSpiro[6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'(2'H)-isoquinolin]-19-one, 5-(acetyloxy)-3',4',6,6a,7,13,14,16-octahydro-6',8,14-trihydroxy-7',9-dimethoxy-4,10-dimethyl-, (1'R,6R,6aR,7R,13S,14S,16R)-
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 203 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 15
- 回転可能結合数
- 4
- 重原子数
- 53
- 形式電荷
- 0
- 複雑度
- 1,410
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